4-(thiophen-2-ylmethyl)benzoyl chloride

• ChemBase ID: 101519
• Molecular Formular: C12H9ClOS
• Molecular Mass: 236.71726
• Monoisotopic Mass: 236.00626359
• SMILES: C(=O)(c1ccc(Cc2sccc2)cc1)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)Cc1cccs1
• InChI: InChI=1S/C12H9ClOS/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2
• InChIKey: AOHWXUBTRWZCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-ylmethyl)benzoyl chloride
• IUPAC Traditional name: 4-(thiophen-2-ylmethyl)benzoyl chloride
• Synonyms: 4-(thien-2-ylmethyl)benzoyl chloride

Database IDs

• CAS Number: 1151512-19-4
• MDL Number: MFCD12198117
• PubChem SID: 162086796
• PubChem CID: 45594296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1688337
• LogD (pH = 7.4): 4.1688337
• Log P: 4.1688337
• Molar Refractivity: 63.9538 cm^3
• Polarizability: 24.083384 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%